Study of correlations for dihydrogen bonds by quantum-chemical calculations

被引：71

作者：

Grabowski, SJ ^{[1
]}

机构：

[1] Univ Bialystok, Inst Chem, PL-15443 Bialystok, Poland

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 312卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(99)00928-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An analysis of dihydrogen-bonding systems optimized in calculations employing B3LYP and MP2 methods shows the existence of correlations between geometrical parameters and H-bond energies. For the X-H ... H-F systems there is evidence of the correlation between the covalent H-F donating bond length and the H ... H distance, similarly as for the stronger O-H ... O and N-H ... O hydrogen bondings. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：542 / 547

页数：6

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